6,11,17-tritert-butyl-24-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-21-selena-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

C67H64BN3OSe — CID 177264070

About 6,11,17-tritert-butyl-24-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-21-selena-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

6,11,17-tritert-butyl-24-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-21-selena-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (PubChem CID 177264070) has the molecular formula C67H64BN3OSe and a molecular weight of 1017.04 g/mol. Its IUPAC name is 6,11,17-tritert-butyl-24-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-21-selena-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

Molecular Properties

• Compound Name: 6,11,17-tritert-butyl-24-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-21-selena-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• PubChem CID: 177264070
• Molecular Formula: C67H64BN3OSe
• Molecular Weight: 1017.04 g/mol
• Exact Mass: 1017.43
• IUPAC Name: 6,11,17-tritert-butyl-24-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-21-selena-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2cccc3c2oc2c(-c4cc5c6c(c4)-n4c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)cc(c74)B6c4cc(C(C)(C)C)ccc4[Se]5)cccc23)nc2ccccc21
• InChI: InChI=1S/C67H64BN3OSe/c1-37(2)43-19-16-20-44(38(3)4)60(43)71-55-26-15-14-25-53(55)69-64(71)48-24-18-23-47-46-22-17-21-45(62(46)72-63(47)48)39-31-56-59-58(32-39)73-57-30-28-41(66(8,9)10)35-51(57)68(59)52-36-42(67(11,12)13)34-50-49-33-40(65(5,6)7)27-29-54(49)70(56)61(50)52/h14-38H,1-13H3
• InChIKey: WHZUJXYKUVZVBO-UHFFFAOYSA-N
• XLogP: 14.29
• TPSA: 35.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.04
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,11,17-tritert-butyl-24-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-21-selena-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The IUPAC name of 6,11,17-tritert-butyl-24-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-21-selena-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (CID 177264070) is 6,11,17-tritert-butyl-24-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-21-selena-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

What is the SMILES notation for 6,11,17-tritert-butyl-24-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-21-selena-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The canonical SMILES for 6,11,17-tritert-butyl-24-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-21-selena-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is CC(C)c1cccc(C(C)C)c1-n1c(-c2cccc3c2oc2c(-c4cc5c6c(c4)-n4c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)cc(c74)B6c4cc(C(C)(C)C)ccc4[Se]5)cccc23)nc2ccccc21.

What is the InChIKey of 6,11,17-tritert-butyl-24-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-21-selena-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The InChIKey is WHZUJXYKUVZVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H64BN3OSe/c1-37(2)43-19-16-20-44(38(3)4)60(43)71-55-26-15-14-25-53(55)69-64(71)48-24-18-23-47-46-22-17-21-45(62(46)72-63(47)48)39-31-56-59-58(32-39)73-57-30-28-41(66(8,9)10)35-51(57)68(59)52-36-42(67(11,12)13)34-50-49-33-40(65(5,6)7)27-29-54(49)70(56)61(50)52/h14-38H,1-13H3.

What are the key properties of 6,11,17-tritert-butyl-24-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-21-selena-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

6,11,17-tritert-butyl-24-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-21-selena-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene has a molecular weight of 1017.04 g/mol, XLogP of 14.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11,17-tritert-butyl-24-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-21-selena-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is sourced from PubChem (CID 177264070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).